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[82.242.148.1]) by smtp.gmail.com with ESMTPSA id z16sm16906040wrl.0.2020.05.03.15.31.35 (version=TLS1_3 cipher=TLS_AES_128_GCM_SHA256 bits=128/128); Sun, 03 May 2020 15:31:35 -0700 (PDT) References: <87k12b15ki.fsf@gnu.org> <36e8a145-1ca8-c380-9864-dbf8b1fd53cb@gmail.com> <87y2qnv8da.fsf@gnu.org> <87lfmmnfn0.fsf@gnu.org> <5ff814d6-e0da-f5c9-8ae1-29cf40f87702@gmail.com> <87y2q91evv.fsf@gnu.org> From: Vincent Legoll Message-ID: Date: Mon, 4 May 2020 00:31:34 +0200 User-Agent: Mozilla/5.0 (X11; Linux x86_64; rv:68.0) Gecko/20100101 Thunderbird/68.7.0 MIME-Version: 1.0 In-Reply-To: <87y2q91evv.fsf@gnu.org> Content-Type: text/plain; charset=utf-8; format=flowed Content-Language: en-US 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=VZbKH5Gl; 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)[-0.4938131720362]; 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]; MID_RHS_MATCH_FROM(0.00)[]; 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)[]; MIME_GOOD(-0.10)[text/plain]; PREVIOUSLY_DELIVERED(0.00)[40691@debbugs.gnu.org]; HAS_LIST_UNSUB(-0.01)[]; DNSWL_BLOCKED(0.00)[2001:470:142::17:from]; 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: /YQSfj9GDPb8 Hello Ludo, I removed the leftover scm code that was duplicating what is now in the patch, and added a patch header explaining what's going on. >> Vmd_molfile source is behind a registration-only web form, I'm >> not going there. > > Sounds reasonable: the headers say it’s part of Gromacs, and it’s > definitely free software, so it’s OK to keep it here. Added comment. >> Thread_mpi looks like it is made to be bundled like that, and >> is part of the parallelizing of gromacs which is above my >> level of understanding (I'm only trying to package it, I'm not >> a user). More info here: > > Sounds good. Perhaps a comment in the code to state that would be > welcome, for our future selves. Added comment. Put tng & gromacs in chemistry.scm, in fact gromacs sci domain is chemistry, even if also used in bioinfo. Added more comments for patch & still bundled 3rdparties. Moved lmfit to algebra.scm, shortened synopsis. I think I fixed all review comments. Thanks, patches follow. -- Vincent Legoll