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[82.242.148.1]) by smtp.gmail.com with ESMTPSA id a205sm11211970wmh.29.2020.05.03.15.32.51 (version=TLS1_3 cipher=TLS_AES_256_GCM_SHA384 bits=256/256); Sun, 03 May 2020 15:32:51 -0700 (PDT) From: Vincent Legoll Date: Mon, 4 May 2020 00:32:38 +0200 Message-Id: <20200503223240.16408-1-vincent.legoll@gmail.com> X-Mailer: git-send-email 2.26.1 MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit X-Spam-Score: 0.0 (/) X-BeenThere: debbugs-submit@debbugs.gnu.org X-Mailman-Version: 2.1.18 Precedence: list X-Spam-Score: -1.0 (-) X-BeenThere: guix-patches@gnu.org List-Id: List-Unsubscribe: , List-Archive: List-Post: List-Help: List-Subscribe: , Errors-To: guix-patches-bounces+larch=yhetil.org@gnu.org Sender: "Guix-patches" X-Scanner: scn0 X-Spam-Score: 0.09 Authentication-Results: aspmx1.migadu.com; dkim=fail (rsa verify failed) header.d=gmail.com header.s=20161025 header.b=kzOG987A; dmarc=fail reason="SPF not aligned (relaxed)" header.from=gmail.com (policy=none); spf=pass (aspmx1.migadu.com: domain of guix-patches-bounces@gnu.org designates 2001:470:142::17 as permitted sender) smtp.mailfrom=guix-patches-bounces@gnu.org X-Scan-Result: default: False [0.09 / 13.00]; RCVD_VIA_SMTP_AUTH(0.00)[]; GENERIC_REPUTATION(0.00)[-0.49381293936644]; TO_DN_SOME(0.00)[]; R_SPF_ALLOW(-0.20)[+ip6:2001:470:142::/48:c]; R_DKIM_REJECT(1.00)[gmail.com:s=20161025]; DWL_DNSWL_FAIL(0.00)[2001:470:142::17:server fail]; FREEMAIL_FROM(0.00)[gmail.com]; IP_REPUTATION_HAM(0.00)[asn: 22989(0.14), country: US(-0.00), ip: 2001:470:142::17(-0.49)]; DKIM_TRACE(0.00)[gmail.com:-]; RCPT_COUNT_TWO(0.00)[2]; MX_GOOD(-0.50)[cached: eggs.gnu.org]; MAILLIST(-0.20)[mailman]; FORGED_RECIPIENTS_MAILLIST(0.00)[]; MIME_TRACE(0.00)[0:+]; RCVD_TLS_LAST(0.00)[]; ASN(0.00)[asn:22989, ipnet:2001:470:142::/48, country:US]; TAGGED_FROM(0.00)[larch=yhetil.org]; ARC_NA(0.00)[]; FROM_NEQ_ENVFROM(0.00)[vincentlegoll@gmail.com,guix-patches-bounces@gnu.org]; FROM_HAS_DN(0.00)[]; URIBL_BLOCKED(0.00)[bjoernhoefling.de:email,flashner.co.il:email,tobias.gr:email]; MID_RHS_MATCH_FROM(0.00)[]; TAGGED_RCPT(0.00)[]; PREVIOUSLY_DELIVERED(0.00)[40691@debbugs.gnu.org]; MIME_GOOD(-0.10)[text/plain]; HAS_LIST_UNSUB(-0.01)[]; DNSWL_BLOCKED(0.00)[2001:470:142::17:from]; FREEMAIL_CC(0.00)[gmail.com]; RCVD_COUNT_SEVEN(0.00)[9]; FORGED_SENDER_MAILLIST(0.00)[]; DMARC_POLICY_SOFTFAIL(0.10)[gmail.com : SPF not aligned (relaxed),none] X-TUID: iMawNF0LodK7 * gnu/packages/chemistry.scm (tng): New variable. --- gnu/packages/chemistry.scm | 36 ++++++++++++++++++++++++++++++++++++ 1 file changed, 36 insertions(+) diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm index 855ae2df22..5b21e3309c 100644 --- a/gnu/packages/chemistry.scm +++ b/gnu/packages/chemistry.scm @@ -4,6 +4,7 @@ ;;; Copyright © 2018 Efraim Flashner ;;; Copyright © 2018 Tobias Geerinckx-Rice ;;; Copyright © 2020 Björn Höfling +;;; Copyright © 2020 Vincent Legoll ;;; ;;; This file is part of GNU Guix. ;;; @@ -300,6 +301,41 @@ is currently not actively maintained and works only with Python 2 and NumPy < 1.9.") (license license:cecill))) +(define-public tng + (package + (name "tng") + (version "1.8.2") + (source (origin + (method git-fetch) + (uri (git-reference + (url "https://github.com/gromacs/tng.git") + (commit (string-append "v" version)))) + (file-name (git-file-name name version)) + (sha256 + (base32 + "1apf2n8nb34z09xarj7k4jgriq283l769sakjmj5aalpbilvai4q")))) + (build-system cmake-build-system) + (inputs + `(("zlib" ,zlib))) + (arguments + `(#:phases + (modify-phases %standard-phases + (add-after 'unpack 'remove-bundled-zlib + (lambda _ + (delete-file-recursively "external") + #t)) + (replace 'check + (lambda _ + (invoke "../build/bin/tests/tng_testing") + #t))))) + (home-page "https://github.com/gromacs/tng") + (synopsis "Trajectory Next Generation binary format manipulation library") + (description "TRAJNG (Trajectory next generation) is a program library for +handling molecular dynamics (MD) trajectories. It can store coordinates, and +optionally velocities and the H-matrix. Coordinates and velocities are +stored with user-specified precision.") + (license license:bsd-3))) + (define-public openbabel (package (name "openbabel") -- 2.26.0